1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C26H24F3N9O2 — CID 57385382

IUPAC1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(=O)N1CCC(C#N)C1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C26H24F3N9O2/c1-16(24(39)36-6-5-17(9-30)13-36)37-14-20(11-33-37)19-8-23-31-12-22(38(23)34-10-19)18-3-2-4-21(7-18)35-25(40)32-15-26(27,28)29/h2-4,7-8,10-12,14,16-17H,5-6,13,15H2,1H3,(H2,32,35,40)
InChIKeyOXNLJOILXJTAHZ-UHFFFAOYSA-N
MW551.53 g/mol
LogP3.88
Rot. Bonds6

About 1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 57385382) has the molecular formula C26H24F3N9O2 and a molecular weight of 551.53 g/mol. Its IUPAC name is 1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID57385382
Molecular FormulaC26H24F3N9O2
Molecular Weight551.53 g/mol
Exact Mass551.20
IUPAC Name1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C(=O)N1CCC(C#N)C1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1
InChIInChI=1S/C26H24F3N9O2/c1-16(24(39)36-6-5-17(9-30)13-36)37-14-20(11-33-37)19-8-23-31-12-22(38(23)34-10-19)18-3-2-4-21(7-18)35-25(40)32-15-26(27,28)29/h2-4,7-8,10-12,14,16-17H,5-6,13,15H2,1H3,(H2,32,35,40)
InChIKeyOXNLJOILXJTAHZ-UHFFFAOYSA-N
XLogP3.88
TPSA133.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 57385382) is 1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(C(=O)N1CCC(C#N)C1)n1cc(-c2cnn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)cn1.
What is the InChIKey of 1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is OXNLJOILXJTAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N9O2/c1-16(24(39)36-6-5-17(9-30)13-36)37-14-20(11-33-37)19-8-23-31-12-22(38(23)34-10-19)18-3-2-4-21(7-18)35-25(40)32-15-26(27,28)29/h2-4,7-8,10-12,14,16-17H,5-6,13,15H2,1H3,(H2,32,35,40).
What are the key properties of 1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 551.53 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-[1-(3-cyanopyrrolidin-1-yl)-1-oxopropan-2-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 57385382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).